Precise Calculation of Single and Double Ionization of Hydrogen Molecule in Intense Laser Pulses

TL;DR

This paper introduces a novel simulation setup for accurately modeling the wavepacket evolution and ionization processes of hydrogen molecules in intense laser fields, including single and double ionization, with detailed analysis of electron and nuclear dynamics.

Contribution

The study presents a new simulation box configuration that enables precise evaluation of second ionization and distinguishes quasi-double ionization regions in hydrogen molecules under intense laser pulses.

Findings

Accurate calculation of single and double ionization populations.

Identification of quasi-double ionization regions and their laser intensity dependence.

Analysis of nuclear motion effects on enhanced ionization.

Abstract

A new simulation box setup is introduced for the precise description of the wavepacket evolution of two electronic systems in intense laser pulses. In this box, the regions of the hydrogen molecule H$_{2} $, and singly and doubly ionized species, H$_{2}^+ $ and H$_{2}^{+2} $, are well recognized and their time-dependent populations are calculated at different laser field intensities. In addition, some new regions are introduced and characterized as quasi-double ionization and their time-dependencies on the laser field intensity are calculated and analyzed. The adopted simulation box setup is special in that it assures proper evaluation of the second ionization. In this study, the dynamics of the electrons and nuclei of the hydrogen molecule are separated based on the adiabatic approximation. The time-dependent Schr\"{o}dinger and Newton equations are solved simultaneously for the electrons and the nuclei, respectively. Laser pulses of 390 nm wavelength at four different intensities (i.e. $ 1\times10^{14} $, $ 5\times10^{14} $, $ 1\times10^{15} $, and $ 5\times10^{15} $ W cm$^{-2}$) are used in these simulations. Details of the central H$_{2} $ region is also presented and discussed. This region is divided into four sub-regions related to the ionic state H$^+$H$^-$ and covalent (natural) state HH. The effect of the motion of nuclei on the enhanced ionization is discussed. Finally, some different time-dependent properties are calculated and their dependencies on the intensity of the laser pulse are studied, and their correlations with the populations of different regions are analyzed.